@MOLECULE 71587457 49 50 1 SMALL USER_CHARGES @ATOM 1 O1 -7.9089 -3.6029 -0.7646 O.3 1 noname -0.2742 2 O2 -7.3719 -10.5765 1.3804 O.3 1 noname -0.2742 3 N1 -9.9743 2.2683 -0.2068 N.3 1 noname -0.1376 4 N2 -8.6092 -14.9644 5.6541 N.3 1 noname -0.1376 5 N3 -11.8037 1.1182 0.3785 N.2 1 noname -0.2748 6 N4 -10.6216 -14.7185 4.7045 N.2 1 noname -0.2748 7 C1 -8.2478 -6.9711 0.8456 C.3 1 noname -0.0489 8 C2 -7.5017 -8.2897 0.6326 C.3 1 noname -0.0290 9 C3 -7.6850 -5.9081 -0.1000 C.3 1 noname -0.0290 10 C4 -8.0645 -9.3527 1.5782 C.3 1 noname 0.0534 11 C5 -8.4312 -4.5895 0.1130 C.3 1 noname 0.0534 12 C6 -7.8685 -11.5145 2.2148 C.2 1 noname 0.0040 13 C7 -8.5673 -2.4394 -0.5766 C.2 1 noname 0.0040 14 C8 -8.2290 -1.3201 -1.3282 C.2 1 noname -0.0216 15 C9 -7.3206 -11.6779 3.4817 C.2 1 noname -0.0216 16 C10 -9.5834 -2.3607 0.3685 C.2 1 noname -0.0216 17 C11 -8.9278 -12.3168 1.8069 C.2 1 noname -0.0216 18 C12 -9.9230 -0.0435 -0.1895 C.2 1 noname -0.0374 19 C13 -8.8911 -13.4460 3.9330 C.2 1 noname -0.0374 20 C14 -8.9069 -0.1222 -1.1347 C.2 1 noname -0.0263 21 C15 -7.8319 -12.6436 4.3408 C.2 1 noname -0.0263 22 C16 -10.2613 -1.1628 0.5621 C.2 1 noname -0.0263 23 C17 -9.4391 -13.2825 2.6660 C.2 1 noname -0.0263 24 C18 -9.3914 -14.3909 4.7735 C.2 1 noname -0.0796 25 C19 -10.5863 1.1286 -0.0002 C.2 1 noname -0.0796 26 H1 -9.3082 -7.1162 0.6392 H 1 noname 0.0268 27 H2 -8.1200 -6.6439 1.8774 H 1 noname 0.0268 28 H3 -7.6295 -8.6169 -0.3993 H 1 noname 0.0290 29 H4 -6.4413 -8.1446 0.8389 H 1 noname 0.0290 30 H5 -7.8129 -6.2353 -1.1318 H 1 noname 0.0290 31 H6 -6.6246 -5.7630 0.1064 H 1 noname 0.0290 32 H7 -9.4916 -4.7346 -0.0934 H 1 noname 0.0571 33 H8 -8.3033 -4.2622 1.1449 H 1 noname 0.0571 34 H9 -9.1249 -9.4978 1.3718 H 1 noname 0.0571 35 H10 -7.9366 -9.0255 2.6100 H 1 noname 0.0571 36 H11 -7.4833 -1.3779 -2.0218 H 1 noname 0.0650 37 H12 -6.5433 -11.0891 3.7810 H 1 noname 0.0650 38 H13 -9.8317 -3.1821 0.9201 H 1 noname 0.0650 39 H14 -9.3299 -12.1969 0.8772 H 1 noname 0.0650 40 H15 -8.6586 0.6992 -1.6862 H 1 noname 0.0631 41 H16 -7.4298 -12.7636 5.2705 H 1 noname 0.0631 42 H17 -11.0070 -1.1050 1.2556 H 1 noname 0.0631 43 H18 -10.2164 -13.8713 2.3667 H 1 noname 0.0631 44 H19 -10.5850 3.0003 -0.0275 H 1 noname 0.1257 45 H20 -9.6776 2.3134 -1.1292 H 1 noname 0.1257 46 H21 -9.1199 -15.6085 6.1691 H 1 noname 0.1257 47 H22 -8.2440 -14.2911 6.2492 H 1 noname 0.1257 48 H23 -12.2597 1.9240 0.5087 H 1 noname 0.1888 49 H24 -10.9656 -15.3681 5.2823 H 1 noname 0.1888 @BOND 1 1 11 1 2 1 13 1 3 2 10 1 4 2 12 1 5 3 25 1 6 3 44 1 7 3 45 1 8 4 24 1 9 4 46 1 10 4 47 1 11 5 25 2 12 5 48 1 13 6 24 2 14 6 49 1 15 7 8 1 16 7 9 1 17 7 26 1 18 7 27 1 19 8 10 1 20 8 28 1 21 8 29 1 22 9 11 1 23 9 30 1 24 9 31 1 25 10 34 1 26 10 35 1 27 11 32 1 28 11 33 1 29 12 15 2 30 12 17 1 31 13 14 2 32 13 16 1 33 14 20 1 34 14 36 1 35 15 21 1 36 15 37 1 37 16 22 2 38 16 38 1 39 17 23 2 40 17 39 1 41 18 20 2 42 18 22 1 43 18 25 1 44 19 21 2 45 19 23 1 46 19 24 1 47 20 40 1 48 21 41 1 49 22 42 1 50 23 43 1 @SUBSTRUCTURE 1 noname 1